(2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C16H23NO6 — CID 57363731

IUPAC(2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCOc1cccc(C(N)[C@@H](C(=O)O)C(=O)OC(C)(C)C)c1OC
InChIInChI=1S/C16H23NO6/c1-16(2,3)23-15(20)11(14(18)19)12(17)9-7-6-8-10(21-4)13(9)22-5/h6-8,11-12H,17H2,1-5H3,(H,18,19)/t11-,12?/m0/s1
InChIKeyPBINCYPQPOUWAD-PXYINDEMSA-N
MW325.36 g/mol
LogP1.75
Rot. Bonds6

About (2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 57363731) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is (2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID57363731
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name(2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCOc1cccc(C(N)[C@@H](C(=O)O)C(=O)OC(C)(C)C)c1OC
InChIInChI=1S/C16H23NO6/c1-16(2,3)23-15(20)11(14(18)19)12(17)9-7-6-8-10(21-4)13(9)22-5/h6-8,11-12H,17H2,1-5H3,(H,18,19)/t11-,12?/m0/s1
InChIKeyPBINCYPQPOUWAD-PXYINDEMSA-N
XLogP1.75
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[amino(naphthalen-1-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57350241
2-(2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 54776000
(1S)-1-(2,3-dimethoxyphenyl)-2-methylpropan-1-amine
CID 97011790
(1S,2R)-1-amino-1-(2,3-dimethoxyphenyl)propan-2-ol;hydrochloride
CID 171162154
2-(2,3-dimethoxyphenyl)-2-methoxyacetic acid
CID 83224228
(2R)-2-[amino-(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57363280
(2S)-2-amino-2-(2,3-dimethoxyphenyl)ethanol
CID 55278202
3-amino-1-(2,3-dimethoxyphenyl)-2,2-dimethylpropan-1-ol
CID 79135373
2-[acetyl(methyl)amino]-2-(2,3-dimethoxyphenyl)acetic acid
CID 63704808
3-amino-3-(2,3-dimethoxyphenyl)propanamide
CID 43147937
2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445020
4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid
CID 66096873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 57363731) is (2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is COc1cccc(C(N)[C@@H](C(=O)O)C(=O)OC(C)(C)C)c1OC.
What is the InChIKey of (2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is PBINCYPQPOUWAD-PXYINDEMSA-N. The full InChI is InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)11(14(18)19)12(17)9-7-6-8-10(21-4)13(9)22-5/h6-8,11-12H,17H2,1-5H3,(H,18,19)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 325.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 57363731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).